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Thermodynamic and conformational insights into the phase transition of a single flexible homopolymer chain using replica exchange Monte Carlo method

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Abstract

The phase transition of a single flexible homopolymer chain in the limit condition of dilute solution is systematically investigated using a coarse-grained model. Replica exchange Monte Carlo method is used to enhance the performance of the conformation space exploration, and thus detailed investigation of phase behavior of the system can be provided. With the designed potentials, the coil-globule transition and the liquid–solid-like transition are identified, and the transition temperatures are measured with the conformational and thermodynamic analyses. Additionally, by extrapolating the coil-globule transition temperature, T Θ , and the liquid–solid-like transition temperature to the thermodynamic limit, N → ∞, we found no “tri-critical” point in the current model.

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Acknowledgments

We are grateful for the financial support provided by the National Natural Science Foundation of China (Grant nos. 20934004 and 91127046) and the National Basic Research Program of China (Grant nos. 2012CB821500 and 2010CB934500).

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Authors and Affiliations

  1. CAS Key Laboratory of Soft Matter Chemistry, Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei, Anhui, 230026, People’s Republic of China

    Lei Wang, Ningning Li, Shiyan Xiao & Haojun Liang

  2. Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, People’s Republic of China

    Lei Wang & Haojun Liang

Authors
  1. Lei Wang
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  2. Ningning Li
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  3. Shiyan Xiao
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  4. Haojun Liang
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Correspondence to Haojun Liang.

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Wang, L., Li, N., Xiao, S. et al. Thermodynamic and conformational insights into the phase transition of a single flexible homopolymer chain using replica exchange Monte Carlo method. J Mol Model 20, 2296 (2014). https://doi.org/10.1007/s00894-014-2296-3

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  • DOI: https://doi.org/10.1007/s00894-014-2296-3

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